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DFT and experimental investigation of a novel 1,2,4-triazole derivative as a corrosion inhibitor for carbon steel A106 G/B in HCl solution
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This work introduces a newly synthesized triazole derivative, 5-([(2-furanyl)methyl]-thiomethyl)-4-(naphtha-2-yl)-3-hydroxyl-4H-1,2,4-triazole (FTNT), as an effective corrosion inhibitor for carbon steel A106 G/B in 0.1 M HCl solution. The structure of the novel derivative was confirmed by FTIR, 1 H NMR, and 13 C NMR spectra. Potentiodynamic polarization measurements reveal that FTNT markedly suppresses corrosion, with inhibition efficiency reaching 81.6% at 600 ppm. Thermodynamic analysis indicates spontaneous, physisorption/chemisorption-augmented adsorption of FTNT on the steel surface, best described by the Freundlich isotherm. Atomic force microscopy (AFM) surface examination demonstrated that a protective FTNT coating precipitated on the metal surface. The experimental findings are corroborated by complementary density functional theory calculations at the B3LYP/6-311++G (d, p) level, which demonstrate advantageous electronic properties and adsorption propensity that are correlated with high inhibitory efficiency. The results provide molecular-level insight into the rational design of triazole-based corrosion inhibitors, and FTNT represents a focused, well-characterized inhibitor with practical potential to reduce carbon steel corrosion in acidic settings.

Publication Date
Sat May 30 2026
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Quantum Mechanical Study of Some New 2-benzylidenehydrazinecarbothioamide Derivatives as Corrosion Inhibitors for Carbon/mild Steel in Acidic Medium.
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In this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation

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Publication Date
Thu Mar 31 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Corrosion Inhibition of Low Carbon Steel in Sulfuric Acid Using Polyvinyl Alcohol
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The inhibitive power of Polyvinyl Alcohol (PVA) was investigated toward the corrosion of carbon steel in 0.2N H2SO4 solution in the temperature range of 30-60˚C and PVA concentration range of 150-2000 ppm.

   The corrosion rate was measured using both the weight loss and the electrochemical techniques. The weight loss results showed that PVA could serve as a corrosion inhibitor but its inhibition power was found to be low for the corrosion of carbon steel in the acidic media. Electrochemical analysis of the corrosion process of carbon steel in an electrochemical corrosion cell was investigated using 3-Electrode corrosion cell. Polarization technique was used for carbon steel corrosion in 0.2N H

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Publication Date
Sat Dec 27 2025
Journal Name
International Journal Of Corrosion And Scale Inhibition
Sustainable corrosion inhibition using Aloe vera extract and its nanocomposites for carbon steel (CS1137) in seawater
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Two nanocomposite corrosion inhibitors were synthesized from Aloe vera extract: one incorporating sodium thiosulfate and the other silver nitrate. Both nanocomposites were subjected to structural characterization using atomic force microscopy (AFM), which revealed distinct morphological features. The sodium thiosulfate-based nanocomposite exhibited uniform and well-dispersed nanoparticles with an average size of 47.51 nm, suggesting a stable and homogeneous distribution. In contrast, the silver nitrate-based nanocomposite displayed slightly larger particles with an average diameter of 58.34 nm, indicating a tendency toward moderate aggregation. The corrosion inhibition performance of these nanocomposites for carbon steel (CS1137) was invest

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Publication Date
Fri Oct 31 2025
Journal Name
International Journal Of Corrosion And Scale Inhibition
Sustainable corrosion inhibition using Aloe vera extract and its nanocomposites for carbon steel (CS1137) in seawater
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Two nanocomposite corrosion inhibitors were synthesized from Aloe vera extract: one incorporating sodium thiosulfate and the other silver nitrate. Both nanocomposites were subjected to structural characterization using atomic force microscopy (AFM), which revealed distinct morphological features. The sodium thiosulfate-based nanocomposite exhibited uniform and well-dispersed nanoparticles with an average size of 47.51 nm, suggesting a stable and homogeneous distribution. In contrast, the silver nitrate-based nanocomposite displayed slightly larger particles with an average diameter of 58.34 nm, indicating a tendency toward moderate aggregation. The corrosion inhibition performance of these nanocomposites for carbon steel (CS1137) was invest

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Publication Date
Sat Dec 31 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Corrosion Inhibition of Carbon Steel in Hydrochloric Acid under Dynamic Conditions
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In this work, studying the effect of ethylenediamine as a corrosion inhibitor was investigated for carbon steel in aerated HCl solution in range of 0.1-1N under dynamic conditions, i.e., rotational velocity of 400–1200 rpm in the temperature range 35 – 65 ºC.  Weight loss method was employed in absence and presence of the inhibitor as an adsorption type in concentration range 1000 – 5000 ppm using rotating cylinder specimens. The experimental results showed that corrosion rate in absence and presence of inhibitor is increased with increasing temperature, rotational velocity and concentration of acid. It is decreased with increasing inhibitor concentration for the whole range of temperature, rotational velocity and concentrati

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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
Experimental Investigation for TiO2 nanoparticles as a Lubricant-Additive for a Compressor ofWindow Type Air-Conditioner
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The coefficient of performance of a window type Air-Conditioner system can be improved if a reduction in the work of compressor can be achieved by a suitable technique. The present study investigates the effect of dispersing a low concentration of TiO2 nanoparticles in the mineral oil based lubricant, as well as on the overall performance of a window type Air-Conditioner system using R22 as the working fluid. An enhancement in the COP of the refrigeration system has been observed and the existence of an optimum volume fraction noticed, with low concentrations of nanoparticles suspended in the mineral oil. Results showed that the average compressor work reduced by 13.3%, which ultimately resulted in an increase of 11.99% in the COP due to

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Publication Date
Thu Aug 08 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
A Study of poly4-oxo-4-(4-sulfamoylphenylamino) but-2-enoic acid as a good anti – Corrosion of 316L stainless steel in 0.2M hydrochloric acid solution.
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Publication Date
Thu Jan 01 2015
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis and Characterization of New Phthalimides Containing 1,2,4-triazole and Imine Group
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Several new derivatives of 1, 2, 4-triazoles linked to phthalimide moiety were synthesized through following multisteps. The first step involved preparation of 2, 2-diphthalimidyl ethanoic acid [2] via reaction of two moles of phthalimide with dichloroacetic acid. Treatment of the resulted imide with ethanol in the second step afforded 2, 2-diphthalimidyl ester [3] which inturn was introduced in reaction with hydrazine hydrate in the third step, producing the corresponding hydrazide derivative [4]. The synthesized hydazide was introduced in different synthetic paths including treatment with carbon disulfide in alkaline solution then with hydrazine hydrate to afford the new 1, 2, 4-triazole [10]. Reaction of compound [10] with different alde

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Publication Date
Thu Mar 31 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Synergistic Effect of Potassium Iodide on Inhibitive Performance of Propyl Alcohol during Corrosion of Mild Steel in 1.0M HCl
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   The inhibition of mild steel corrosion in 1.0M HCl by 1-propanol and the synergistic effect of potassium iodide (KI) was investigated using weight loss and polarization techniques in the temperature range (30 ‒ 50) ̊ C. A matrix of Doelhert to three factors was used as the experimental design, adopting weight loss results as it permits the use of the response surface methodology which exploited in determination of the synergistic effect as inhibition on the mild steel. The results were confirmed using electrochemical polarization measurements. Experimental results showed that the inhibition efficiency (IE%) increases with increase in concentration of inhibitor and with increasing of temperature. The addition iodide ions t

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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Corrosion Protection Study of Carbon Steel and 316 Stainless Steel Alloys Coated by Nanoparticles
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The Corrosion protection effectiveness of Alimina(Al2O3,50nm)and Zinc oxide (ZnO,30nm) nanoparticales were studied on carbon steel and 316 stainless steel alloys in saline water (3.5%NaCl)at four temperatures: (20,30,40,50 OC)using three electrodes potentiostat. An average corrosion protection efficiencies of 65 %and 80% was achieved using Al2O3 NP's on carbon steel and stainless steel samples respectively, and it seems that no effect of rising temperature on the performances of the coated layers. While ZnO NP'S showed protection efficiency around 65% for the two alloys and little effected by temperature rising on the performanes of the coated layers. The morphology of the coated spesiemses was examined by Atomic force microscope.

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